6-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}pyrazine-2-carboxylic acid

• ChemBase编号: 614731
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: n1c(C(=O)O)cncc1c1c(COc2ccc(cc2)CCOC)cccc1
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1c1cncc(n1)C(=O)O
• InChI: InChI=1S/C21H20N2O4/c1-26-11-10-15-6-8-17(9-7-15)27-14-16-4-2-3-5-18(16)19-12-22-13-20(23-19)21(24)25/h2-9,12-13H,10-11,14H2,1H3,(H,24,25)
• InChIKey: DWUHPKIPVZFMKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}pyrazine-2-carboxylic acid
• 别名: 6-(2-{[4-(2-methoxyethyl)phenoxy]methyl}phenyl)pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4196525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2763951
• LogD (pH = 7.4): -0.052345462
• Log P: 3.3456497
• 摩尔折射率: 100.7905 cm^3
• 极化性: 40.06674 Å^3
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 8